Density functional theory study on oligosilane-functionalized C60 fullerene

被引：3

作者：

Yoshizawa, Saori ^{[1
]}

Abe, Shigeaki ^{[1
]}

Mutoh, Mami ^{[1
]}

Kusaka, Teruo ^{[1
]}

Nakamura, Mariko ^{[2
]}

Yoshida, Yasuhiro ^{[1
]}

Iida, Junichiro ^{[1
]}

Kawabata, Hiroshi ^{[3
]}

Tachikawa, Hiroto ^{[3
]}

机构：

[1] Hokkaido Univ, Grad Sch Dent Med, Sapporo, Hokkaido 0608586, Japan

[2] Kyushu Univ Hlth & Welf, Sch Hlth Sci, Nobeoka, Miyazaki 8828508, Japan

[3] Hokkaido Univ, Grad Sch Engn, Sapporo, Hokkaido 0608628, Japan

来源：

JAPANESE JOURNAL OF APPLIED PHYSICS | 2017年 / 56卷 / 01期

关键词：

NONLINEAR-OPTICAL PROPERTIES; ELECTRONIC STATES; HYDROGEN STORAGE; CARBON MATERIALS; RADICAL CATIONS; LOCALIZATION; ABSORPTION; PORPHYRIN; DIMERS; IONS;

D O I：

10.7567/JJAP.56.01AE03

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Oligosilane-functionalized C-60 fullerenes [namely, C-60-(SiH2)(n)-H, n = 1-4] have been investigated by the density functional theory (DFT) method to elucidate the structures and electronic states of oligosilane-radical added fullerene. The DFTcalculation showed that oligosilane radicals bind to the carbon atom of C60 in the on-top site, and a strong Si-C heterojunction is formed. The binding energies of oligosilane radicals to C-60 were calculated to be 24.6-28.2 kcal/mol at the CAM-B3LYP/6-311G(d, p) level. The electronic states of oligosilane-functionalized fullerenes C-60-(SiH2)(n)-H are discussed on the basis of theoretical results. (C) 2017 The Japan Society of Applied Physics

引用

页数：4

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